#------------------------------------------------------------------------------ #$Date: 2024-11-22 00:36:26 +0200 (Fri, 22 Nov 2024) $ #$Revision: 296048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573241.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573241 _journal_paper_doi 10.1039/D4CY01032A _chemical_formula_moiety 'C72 H86 O9 P4 Ru2' _chemical_formula_sum 'C72 H86 O9 P4 Ru2' _chemical_formula_weight 1421.42 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-09-20 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.2700(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.34263(10) _cell_length_b 22.71892(16) _cell_length_c 22.67074(14) _cell_measurement_reflns_used 24874 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 72.9850 _cell_measurement_theta_min 3.8760 _cell_volume 6800.72(8) _computing_cell_refinement 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2018) Sheldrick GM (2008) Acta Crystallogr A64:112--122 and C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. ; _computing_structure_solution ; SHELXT Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1150 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_unetI/netI 0.0215 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 38898 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.134 _diffrn_reflns_theta_min 3.872 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 4.928 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.59470 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.388 _exptl_crystal_description plate _exptl_crystal_F_000 2952 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Acetone' _exptl_crystal_size_max 0.219 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.072 _refine_diff_density_max 0.385 _refine_diff_density_min -0.569 _refine_diff_density_rms 0.052 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 403 _refine_ls_number_reflns 6807 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0220 _refine_ls_R_factor_gt 0.0213 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+7.4297P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0522 _refine_ls_wR_factor_ref 0.0527 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6587 _reflns_number_total 6807 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4cy01032a2.cif _cod_data_source_block s19uh4 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1573241 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.412 _shelx_estimated_absorpt_t_max 0.718 _oxdiff_exptl_absorpt_empirical_full_min 0.708 _oxdiff_exptl_absorpt_empirical_full_max 1.734 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; TITL shelxt_a.res in C2/c s19uh4.res created by SHELXL-2018/3 at 09:13:12 on 17-Apr-2019 CELL 1.54184 13.34263 22.71892 22.67074 90.000 98.2700 90.000 ZERR 4 0.00010 0.00016 0.00014 0.000 0.0006 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H O P RU UNIT 288 344 36 16 8 ACTA FMAP 2 PLAN 10 BOND $H CONF EQIV $1 -x+1, y, -z+3/2 HTAB O5 O2_$1 TEMP -123 SIZE 0.072 0.160 0.219 LIST 4 L.S. 10 WGHT 0.024200 7.429700 FVAR 1.70594 RU 5 0.507828 0.375737 0.667519 11.00000 0.01128 0.01096 = 0.01075 -0.00003 0.00238 -0.00033 P1 4 0.511510 0.332336 0.578750 11.00000 0.01731 0.01473 = 0.01278 -0.00197 0.00347 -0.00086 P2 4 0.416203 0.444789 0.613641 11.00000 0.01322 0.01410 = 0.01274 0.00095 0.00103 0.00069 O1 3 0.640183 0.421714 0.654884 11.00000 0.01471 0.01779 = 0.01767 0.00000 0.00527 -0.00274 O2 3 0.665655 0.468357 0.742672 11.00000 0.02183 0.03601 = 0.02134 -0.00726 0.00717 -0.01230 O3 3 0.388523 0.320955 0.681814 11.00000 0.01729 0.01708 = 0.01658 -0.00088 0.00353 -0.00571 O4 3 0.390118 0.312035 0.781511 11.00000 0.02209 0.01713 = 0.01673 -0.00171 0.00254 -0.00697 O5 3 0.500000 0.420985 0.750000 10.50000 0.01258 0.01321 = 0.01322 0.00000 0.00377 0.00000 H5 2 0.447683 0.440916 0.749952 11.00000 0.04130 C1 1 0.427556 0.372139 0.520855 11.00000 0.02075 0.02319 = 0.01388 -0.00155 0.00156 0.00033 AFIX 23 H1A 2 0.446633 0.363984 0.481036 11.00000 -1.20000 H1B 2 0.356329 0.359915 0.520825 11.00000 -1.20000 AFIX 0 C2 1 0.440340 0.437692 0.535840 11.00000 0.02213 0.02135 = 0.01426 0.00282 0.00376 0.00195 AFIX 23 H2A 2 0.391338 0.461535 0.508854 11.00000 -1.20000 H2B 2 0.509761 0.450971 0.531966 11.00000 -1.20000 AFIX 0 C3 1 0.634173 0.331222 0.551140 11.00000 0.02053 0.01830 = 0.02117 -0.00526 0.00690 -0.00076 C4 1 0.714553 0.306117 0.588305 11.00000 0.02735 0.04968 = 0.02416 0.00350 0.00651 0.00928 AFIX 43 H4 2 0.704277 0.291179 0.626114 11.00000 -1.20000 AFIX 0 C5 1 0.809931 0.302626 0.570724 11.00000 0.02490 0.05964 = 0.03879 -0.00254 0.00455 0.01334 AFIX 43 H5A 2 0.864213 0.284999 0.596401 11.00000 -1.20000 AFIX 0 C6 1 0.826265 0.324665 0.516068 11.00000 0.02543 0.04080 = 0.04709 -0.00899 0.01843 0.00171 AFIX 43 H6 2 0.891456 0.322125 0.504041 11.00000 -1.20000 AFIX 0 C7 1 0.747436 0.350272 0.479288 11.00000 0.03707 0.04430 = 0.03817 0.00491 0.02222 0.00383 AFIX 43 H7 2 0.758523 0.365819 0.441867 11.00000 -1.20000 AFIX 0 C8 1 0.651256 0.353650 0.496397 11.00000 0.02884 0.03460 = 0.02899 0.00634 0.01219 0.00625 AFIX 43 H8 2 0.597249 0.371336 0.470554 11.00000 -1.20000 AFIX 0 C9 1 0.470853 0.255630 0.568878 11.00000 0.02500 0.01854 = 0.02090 -0.00445 0.00883 -0.00334 C10 1 0.502810 0.216508 0.614898 11.00000 0.04795 0.02063 = 0.02577 -0.00261 0.00447 -0.00418 AFIX 43 H10 2 0.542419 0.230361 0.650361 11.00000 -1.20000 AFIX 0 C11 1 0.477243 0.157342 0.609391 11.00000 0.07248 0.01962 = 0.03806 0.00043 0.01309 -0.00443 AFIX 43 H11 2 0.500746 0.130744 0.640674 11.00000 -1.20000 AFIX 0 C12 1 0.417805 0.137035 0.558628 11.00000 0.06449 0.02223 = 0.04690 -0.01200 0.02136 -0.01652 AFIX 43 H12 2 0.400161 0.096553 0.554986 11.00000 -1.20000 AFIX 0 C13 1 0.384156 0.175640 0.513275 11.00000 0.04091 0.03418 = 0.03804 -0.01772 0.01059 -0.01491 AFIX 43 H13 2 0.342626 0.161701 0.478522 11.00000 -1.20000 AFIX 0 C14 1 0.410442 0.234885 0.517896 11.00000 0.03077 0.02730 = 0.02627 -0.00851 0.00638 -0.00637 AFIX 43 H14 2 0.387197 0.261181 0.486293 11.00000 -1.20000 AFIX 0 C15 1 0.277299 0.447625 0.602020 11.00000 0.01587 0.02443 = 0.01706 -0.00420 -0.00033 0.00224 C16 1 0.220433 0.411238 0.633521 11.00000 0.01762 0.02979 = 0.02369 -0.00130 0.00208 0.00150 AFIX 43 H16 2 0.253589 0.384671 0.662295 11.00000 -1.20000 AFIX 0 C17 1 0.115107 0.413414 0.623230 11.00000 0.01846 0.05076 = 0.03270 -0.00427 0.00572 -0.00167 AFIX 43 H17 2 0.076818 0.387904 0.644587 11.00000 -1.20000 AFIX 0 C18 1 0.066215 0.452195 0.582410 11.00000 0.01539 0.07187 = 0.03159 -0.00535 -0.00008 0.00970 AFIX 43 H18 2 -0.005685 0.453082 0.575082 11.00000 -1.20000 AFIX 0 C19 1 0.122035 0.490026 0.551941 11.00000 0.02580 0.06600 = 0.02993 0.00749 -0.00372 0.01836 AFIX 43 H19 2 0.088323 0.517777 0.524653 11.00000 -1.20000 AFIX 0 C20 1 0.227119 0.487521 0.561153 11.00000 0.02381 0.04006 = 0.02423 0.00550 0.00013 0.00756 AFIX 43 H20 2 0.265009 0.513048 0.539570 11.00000 -1.20000 AFIX 0 C21 1 0.446352 0.521786 0.632889 11.00000 0.02215 0.01546 = 0.01403 0.00211 -0.00119 0.00149 C22 1 0.382953 0.556410 0.662199 11.00000 0.03207 0.02259 = 0.02485 -0.00146 0.00893 -0.00013 AFIX 43 H22 2 0.321651 0.540421 0.671993 11.00000 -1.20000 AFIX 0 C23 1 0.409018 0.614285 0.677185 11.00000 0.05328 0.02412 = 0.03645 -0.00890 0.01363 0.00295 AFIX 43 H23 2 0.364832 0.637824 0.696622 11.00000 -1.20000 AFIX 0 C24 1 0.498605 0.637860 0.664058 11.00000 0.05391 0.02041 = 0.03135 -0.00487 0.00291 -0.00819 AFIX 43 H24 2 0.515700 0.677549 0.674162 11.00000 -1.20000 AFIX 0 C25 1 0.563427 0.603496 0.636135 11.00000 0.03322 0.02379 = 0.02454 0.00403 -0.00211 -0.00871 AFIX 43 H25 2 0.625786 0.619277 0.627746 11.00000 -1.20000 AFIX 0 C26 1 0.536977 0.545787 0.620397 11.00000 0.02319 0.02065 = 0.01977 0.00346 -0.00049 -0.00079 AFIX 43 H26 2 0.581322 0.522449 0.600872 11.00000 -1.20000 AFIX 0 C27 1 0.691159 0.454193 0.693723 11.00000 0.01428 0.01756 = 0.01813 0.00293 0.00276 -0.00033 C28 1 0.794315 0.475763 0.679029 11.00000 0.01544 0.02464 = 0.03248 0.00059 0.00771 -0.00417 C29 1 0.826287 0.530950 0.714987 11.00000 0.03637 0.04443 = 0.08977 -0.02786 0.02869 -0.02600 AFIX 137 H29A 2 0.891428 0.544861 0.705174 11.00000 -1.50000 H29B 2 0.833035 0.521850 0.757630 11.00000 -1.50000 H29C 2 0.774978 0.561658 0.705301 11.00000 -1.50000 AFIX 0 C30 1 0.790241 0.487178 0.612337 11.00000 0.02110 0.05363 = 0.04398 0.02312 0.01548 0.00156 AFIX 137 H30A 2 0.766344 0.451696 0.590051 11.00000 -1.50000 H30B 2 0.858069 0.497352 0.603793 11.00000 -1.50000 H30C 2 0.743696 0.519809 0.600373 11.00000 -1.50000 AFIX 0 C31 1 0.870195 0.426434 0.697645 11.00000 0.01707 0.04739 = 0.03971 0.01075 0.00691 0.00496 AFIX 137 H31A 2 0.851739 0.391560 0.673025 11.00000 -1.50000 H31B 2 0.869211 0.416675 0.739665 11.00000 -1.50000 H31C 2 0.938286 0.439439 0.692182 11.00000 -1.50000 AFIX 0 C32 1 0.358904 0.300300 0.727770 11.00000 0.01687 0.01223 = 0.01976 -0.00117 0.00402 -0.00231 C33 1 0.272294 0.254303 0.715885 11.00000 0.02527 0.02188 = 0.02173 -0.00436 0.00615 -0.01212 C34 1 0.310501 0.195935 0.743937 11.00000 0.04983 0.02073 = 0.04631 0.00121 0.00509 -0.01474 AFIX 137 H34A 2 0.258669 0.165565 0.733976 11.00000 -1.50000 H34B 2 0.324801 0.200406 0.787328 11.00000 -1.50000 H34C 2 0.372565 0.184356 0.728520 11.00000 -1.50000 AFIX 0 C35 1 0.238482 0.245711 0.648790 11.00000 0.03683 0.03708 = 0.02635 -0.01069 0.00622 -0.02365 AFIX 137 H35A 2 0.215668 0.283446 0.630669 11.00000 -1.50000 H35B 2 0.182716 0.217281 0.642651 11.00000 -1.50000 H35C 2 0.295482 0.230924 0.630229 11.00000 -1.50000 AFIX 0 C36 1 0.181629 0.275811 0.744489 11.00000 0.02459 0.04621 = 0.03461 -0.01360 0.00952 -0.01612 AFIX 137 H36A 2 0.154369 0.311832 0.724474 11.00000 -1.50000 H36B 2 0.203472 0.283996 0.786829 11.00000 -1.50000 H36C 2 0.129064 0.245360 0.740457 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxt_a.res in C2/c REM wR2 = 0.0527, GooF = S = 1.037, Restrained GooF = 1.037 for all data REM R1 = 0.0213 for 6587 Fo > 4sig(Fo) and 0.0220 for all 6807 data REM 403 parameters refined using 0 restraints END WGHT 0.0242 7.4297 REM Highest difference peak 0.385, deepest hole -0.569, 1-sigma level 0.052 Q1 1 0.5035 0.4208 0.6688 11.00000 0.05 0.39 Q2 1 0.4335 0.4211 0.6427 11.00000 0.05 0.36 Q3 1 0.3158 0.2731 0.7210 11.00000 0.05 0.32 Q4 1 0.5454 0.3824 0.6961 11.00000 0.05 0.32 Q5 1 0.5072 0.3281 0.6641 11.00000 0.05 0.32 Q6 1 0.7450 0.4674 0.6828 11.00000 0.05 0.30 Q7 1 0.4320 0.4938 0.6198 11.00000 0.05 0.30 Q8 1 0.3382 0.4449 0.6051 11.00000 0.05 0.30 Q9 1 0.4652 0.3517 0.5448 11.00000 0.05 0.29 Q10 1 0.4649 0.3684 0.7526 11.00000 0.05 0.29 ; _shelx_res_checksum 20690 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.50783(2) 0.37574(2) 0.66752(2) 0.01092(4) Uani 1 1 d . . . . . P1 P 0.51151(3) 0.33234(2) 0.57875(2) 0.01481(8) Uani 1 1 d . . . . . P2 P 0.41620(3) 0.44479(2) 0.61364(2) 0.01344(7) Uani 1 1 d . . . . . O1 O 0.64018(8) 0.42171(5) 0.65488(5) 0.0164(2) Uani 1 1 d . . . . . O2 O 0.66566(9) 0.46836(6) 0.74267(5) 0.0260(3) Uani 1 1 d . . . . . O3 O 0.38852(8) 0.32095(5) 0.68181(5) 0.0169(2) Uani 1 1 d . . . . . O4 O 0.39012(8) 0.31203(5) 0.78151(5) 0.0187(2) Uani 1 1 d . . . . . O5 O 0.500000 0.42098(6) 0.750000 0.0128(3) Uani 1 2 d S T P . . H5 H 0.4477(17) 0.4409(11) 0.7500(11) 0.041(7) Uiso 1 1 d . . . . . C1 C 0.42756(12) 0.37214(7) 0.52086(7) 0.0194(3) Uani 1 1 d . . . . . H1A H 0.446633 0.363984 0.481036 0.023 Uiso 1 1 calc R U . . . H1B H 0.356329 0.359915 0.520825 0.023 Uiso 1 1 calc R U . . . C2 C 0.44034(12) 0.43769(7) 0.53584(7) 0.0191(3) Uani 1 1 d . . . . . H2A H 0.391338 0.461535 0.508854 0.023 Uiso 1 1 calc R U . . . H2B H 0.509761 0.450971 0.531966 0.023 Uiso 1 1 calc R U . . . C3 C 0.63417(12) 0.33122(7) 0.55114(7) 0.0196(3) Uani 1 1 d . . . . . C4 C 0.71455(14) 0.30612(9) 0.58830(8) 0.0335(4) Uani 1 1 d . . . . . H4 H 0.704277 0.291179 0.626114 0.040 Uiso 1 1 calc R U . . . C5 C 0.80993(15) 0.30263(11) 0.57072(10) 0.0411(5) Uani 1 1 d . . . . . H5A H 0.864213 0.284999 0.596401 0.049 Uiso 1 1 calc R U . . . C6 C 0.82626(15) 0.32467(9) 0.51607(10) 0.0365(4) Uani 1 1 d . . . . . H6 H 0.891456 0.322125 0.504041 0.044 Uiso 1 1 calc R U . . . C7 C 0.74744(16) 0.35027(10) 0.47929(9) 0.0382(4) Uani 1 1 d . . . . . H7 H 0.758523 0.365819 0.441867 0.046 Uiso 1 1 calc R U . . . C8 C 0.65126(14) 0.35365(8) 0.49640(8) 0.0300(4) Uani 1 1 d . . . . . H8 H 0.597249 0.371336 0.470554 0.036 Uiso 1 1 calc R U . . . C9 C 0.47085(12) 0.25563(7) 0.56888(7) 0.0209(3) Uani 1 1 d . . . . . C10 C 0.50281(16) 0.21651(8) 0.61490(8) 0.0315(4) Uani 1 1 d . . . . . H10 H 0.542419 0.230361 0.650361 0.038 Uiso 1 1 calc R U . . . C11 C 0.4772(2) 0.15734(9) 0.60939(10) 0.0429(5) Uani 1 1 d . . . . . H11 H 0.500746 0.130744 0.640674 0.051 Uiso 1 1 calc R U . . . C12 C 0.41780(19) 0.13703(9) 0.55863(10) 0.0432(5) Uani 1 1 d . . . . . H12 H 0.400161 0.096553 0.554986 0.052 Uiso 1 1 calc R U . . . C13 C 0.38416(16) 0.17564(9) 0.51327(9) 0.0372(4) Uani 1 1 d . . . . . H13 H 0.342626 0.161701 0.478522 0.045 Uiso 1 1 calc R U . . . C14 C 0.41044(14) 0.23488(8) 0.51790(8) 0.0279(4) Uani 1 1 d . . . . . H14 H 0.387197 0.261181 0.486293 0.033 Uiso 1 1 calc R U . . . C15 C 0.27730(11) 0.44763(7) 0.60202(7) 0.0194(3) Uani 1 1 d . . . . . C16 C 0.22043(12) 0.41124(8) 0.63352(7) 0.0238(3) Uani 1 1 d . . . . . H16 H 0.253589 0.384671 0.662295 0.029 Uiso 1 1 calc R U . . . C17 C 0.11511(13) 0.41341(10) 0.62323(9) 0.0338(4) Uani 1 1 d . . . . . H17 H 0.076818 0.387904 0.644587 0.041 Uiso 1 1 calc R U . . . C18 C 0.06622(14) 0.45219(11) 0.58241(9) 0.0400(5) Uani 1 1 d . . . . . H18 H -0.005685 0.453082 0.575082 0.048 Uiso 1 1 calc R U . . . C19 C 0.12204(15) 0.49003(11) 0.55194(9) 0.0413(5) Uani 1 1 d . . . . . H19 H 0.088323 0.517777 0.524653 0.050 Uiso 1 1 calc R U . . . C20 C 0.22712(13) 0.48752(9) 0.56115(8) 0.0297(4) Uani 1 1 d . . . . . H20 H 0.265009 0.513048 0.539570 0.036 Uiso 1 1 calc R U . . . C21 C 0.44635(12) 0.52179(7) 0.63289(6) 0.0176(3) Uani 1 1 d . . . . . C22 C 0.38295(14) 0.55641(7) 0.66220(8) 0.0260(3) Uani 1 1 d . . . . . H22 H 0.321651 0.540421 0.671993 0.031 Uiso 1 1 calc R U . . . C23 C 0.40902(18) 0.61428(8) 0.67718(9) 0.0372(4) Uani 1 1 d . . . . . H23 H 0.364832 0.637824 0.696622 0.045 Uiso 1 1 calc R U . . . C24 C 0.49861(17) 0.63786(9) 0.66406(8) 0.0355(4) Uani 1 1 d . . . . . H24 H 0.515700 0.677549 0.674162 0.043 Uiso 1 1 calc R U . . . C25 C 0.56343(14) 0.60350(8) 0.63614(8) 0.0278(4) Uani 1 1 d . . . . . H25 H 0.625786 0.619277 0.627746 0.033 Uiso 1 1 calc R U . . . C26 C 0.53698(12) 0.54579(7) 0.62040(7) 0.0216(3) Uani 1 1 d . . . . . H26 H 0.581322 0.522449 0.600872 0.026 Uiso 1 1 calc R U . . . C27 C 0.69116(11) 0.45419(6) 0.69372(7) 0.0166(3) Uani 1 1 d . . . . . C28 C 0.79431(12) 0.47576(7) 0.67903(8) 0.0238(3) Uani 1 1 d . . . . . C29 C 0.82629(17) 0.53095(11) 0.71499(13) 0.0549(7) Uani 1 1 d . . . . . H29A H 0.891428 0.544861 0.705174 0.082 Uiso 1 1 calc R U . . . H29B H 0.833035 0.521850 0.757630 0.082 Uiso 1 1 calc R U . . . H29C H 0.774978 0.561658 0.705301 0.082 Uiso 1 1 calc R U . . . C30 C 0.79024(14) 0.48718(10) 0.61234(9) 0.0385(5) Uani 1 1 d . . . . . H30A H 0.766344 0.451696 0.590051 0.058 Uiso 1 1 calc R U . . . H30B H 0.858069 0.497352 0.603793 0.058 Uiso 1 1 calc R U . . . H30C H 0.743696 0.519809 0.600373 0.058 Uiso 1 1 calc R U . . . C31 C 0.87019(13) 0.42643(9) 0.69765(9) 0.0344(4) Uani 1 1 d . . . . . H31A H 0.851739 0.391560 0.673025 0.052 Uiso 1 1 calc R U . . . H31B H 0.869211 0.416675 0.739665 0.052 Uiso 1 1 calc R U . . . H31C H 0.938286 0.439439 0.692182 0.052 Uiso 1 1 calc R U . . . C32 C 0.35890(11) 0.30030(6) 0.72777(7) 0.0161(3) Uani 1 1 d . . . . . C33 C 0.27229(13) 0.25430(7) 0.71589(7) 0.0227(3) Uani 1 1 d . . . . . C34 C 0.31050(17) 0.19593(8) 0.74394(10) 0.0391(5) Uani 1 1 d . . . . . H34A H 0.258669 0.165565 0.733976 0.059 Uiso 1 1 calc R U . . . H34B H 0.324801 0.200406 0.787328 0.059 Uiso 1 1 calc R U . . . H34C H 0.372565 0.184356 0.728520 0.059 Uiso 1 1 calc R U . . . C35 C 0.23848(15) 0.24571(9) 0.64879(8) 0.0333(4) Uani 1 1 d . . . . . H35A H 0.215668 0.283446 0.630669 0.050 Uiso 1 1 calc R U . . . H35B H 0.182716 0.217281 0.642651 0.050 Uiso 1 1 calc R U . . . H35C H 0.295482 0.230924 0.630229 0.050 Uiso 1 1 calc R U . . . C36 C 0.18163(14) 0.27581(9) 0.74449(9) 0.0346(4) Uani 1 1 d . . . . . H36A H 0.154369 0.311832 0.724474 0.052 Uiso 1 1 calc R U . . . H36B H 0.203472 0.283996 0.786829 0.052 Uiso 1 1 calc R U . . . H36C H 0.129064 0.245360 0.740457 0.052 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.01128(6) 0.01096(6) 0.01075(6) -0.00003(3) 0.00238(4) -0.00033(3) P1 0.01731(17) 0.01473(17) 0.01278(16) -0.00197(13) 0.00347(13) -0.00086(13) P2 0.01322(16) 0.01410(16) 0.01274(16) 0.00095(12) 0.00103(12) 0.00069(12) O1 0.0147(5) 0.0178(5) 0.0177(5) 0.0000(4) 0.0053(4) -0.0027(4) O2 0.0218(6) 0.0360(7) 0.0213(6) -0.0073(5) 0.0072(5) -0.0123(5) O3 0.0173(5) 0.0171(5) 0.0166(5) -0.0009(4) 0.0035(4) -0.0057(4) O4 0.0221(5) 0.0171(5) 0.0167(5) -0.0017(4) 0.0025(4) -0.0070(4) O5 0.0126(7) 0.0132(7) 0.0132(7) 0.000 0.0038(5) 0.000 C1 0.0207(8) 0.0232(8) 0.0139(7) -0.0015(5) 0.0016(6) 0.0003(6) C2 0.0221(7) 0.0214(7) 0.0143(7) 0.0028(6) 0.0038(6) 0.0020(6) C3 0.0205(7) 0.0183(7) 0.0212(7) -0.0053(6) 0.0069(6) -0.0008(6) C4 0.0274(9) 0.0497(11) 0.0242(9) 0.0035(8) 0.0065(7) 0.0093(8) C5 0.0249(9) 0.0596(13) 0.0388(11) -0.0025(10) 0.0045(8) 0.0133(9) C6 0.0254(9) 0.0408(11) 0.0471(11) -0.0090(9) 0.0184(8) 0.0017(8) C7 0.0371(11) 0.0443(11) 0.0382(11) 0.0049(9) 0.0222(9) 0.0038(9) C8 0.0288(9) 0.0346(9) 0.0290(9) 0.0063(7) 0.0122(7) 0.0063(7) C9 0.0250(8) 0.0185(7) 0.0209(7) -0.0045(6) 0.0088(6) -0.0033(6) C10 0.0480(11) 0.0206(8) 0.0258(9) -0.0026(7) 0.0045(8) -0.0042(7) C11 0.0725(16) 0.0196(9) 0.0381(11) 0.0004(8) 0.0131(10) -0.0044(9) C12 0.0645(15) 0.0222(9) 0.0469(12) -0.0120(8) 0.0214(11) -0.0165(9) C13 0.0409(11) 0.0342(10) 0.0380(10) -0.0177(8) 0.0106(8) -0.0149(8) C14 0.0308(9) 0.0273(9) 0.0263(8) -0.0085(7) 0.0064(7) -0.0064(7) C15 0.0159(7) 0.0244(8) 0.0171(7) -0.0042(6) -0.0003(6) 0.0022(6) C16 0.0176(8) 0.0298(8) 0.0237(8) -0.0013(6) 0.0021(6) 0.0015(6) C17 0.0185(8) 0.0508(12) 0.0327(10) -0.0043(8) 0.0057(7) -0.0017(8) C18 0.0154(8) 0.0719(15) 0.0316(10) -0.0053(9) -0.0001(7) 0.0097(9) C19 0.0258(9) 0.0660(14) 0.0299(10) 0.0075(9) -0.0037(8) 0.0184(9) C20 0.0238(9) 0.0401(10) 0.0242(8) 0.0055(7) 0.0001(7) 0.0076(7) C21 0.0222(7) 0.0155(7) 0.0140(7) 0.0021(5) -0.0012(6) 0.0015(6) C22 0.0321(9) 0.0226(8) 0.0248(8) -0.0015(6) 0.0089(7) -0.0001(7) C23 0.0533(13) 0.0241(9) 0.0364(10) -0.0089(8) 0.0136(9) 0.0029(8) C24 0.0539(13) 0.0204(8) 0.0313(10) -0.0049(7) 0.0029(9) -0.0082(8) C25 0.0332(9) 0.0238(8) 0.0245(8) 0.0040(7) -0.0021(7) -0.0087(7) C26 0.0232(8) 0.0206(7) 0.0198(7) 0.0035(6) -0.0005(6) -0.0008(6) C27 0.0143(7) 0.0176(7) 0.0181(7) 0.0029(5) 0.0028(5) -0.0003(5) C28 0.0154(7) 0.0246(8) 0.0325(9) 0.0006(7) 0.0077(6) -0.0042(6) C29 0.0364(12) 0.0444(12) 0.0898(19) -0.0279(13) 0.0287(12) -0.0260(10) C30 0.0211(8) 0.0536(12) 0.0440(11) 0.0231(10) 0.0155(8) 0.0016(8) C31 0.0171(8) 0.0474(11) 0.0397(10) 0.0107(9) 0.0069(7) 0.0050(7) C32 0.0169(7) 0.0122(6) 0.0198(7) -0.0012(5) 0.0040(6) -0.0023(5) C33 0.0253(8) 0.0219(8) 0.0217(8) -0.0044(6) 0.0061(6) -0.0121(6) C34 0.0498(12) 0.0207(9) 0.0463(11) 0.0012(8) 0.0051(9) -0.0147(8) C35 0.0368(10) 0.0371(10) 0.0263(9) -0.0107(7) 0.0062(7) -0.0237(8) C36 0.0246(9) 0.0462(11) 0.0346(10) -0.0136(8) 0.0095(7) -0.0161(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Ru O1 172.79(4) . . ? O3 Ru O5 90.95(4) . . ? O1 Ru O5 91.59(3) . . ? O3 Ru O4 87.38(4) . 2_656 ? O1 Ru O4 85.98(4) . 2_656 ? O5 Ru O4 87.79(4) . 2_656 ? O3 Ru P2 97.70(3) . . ? O1 Ru P2 88.91(3) . . ? O5 Ru P2 92.78(3) . . ? O4 Ru P2 174.88(3) 2_656 . ? O3 Ru P1 89.59(3) . . ? O1 Ru P1 88.23(3) . . ? O5 Ru P1 177.01(3) . . ? O4 Ru P1 95.17(3) 2_656 . ? P2 Ru P1 84.233(13) . . ? C9 P1 C3 102.03(7) . . ? C9 P1 C1 104.00(7) . . ? C3 P1 C1 104.20(7) . . ? C9 P1 Ru 118.89(5) . . ? C3 P1 Ru 116.55(5) . . ? C1 P1 Ru 109.53(5) . . ? C21 P2 C15 100.55(7) . . ? C21 P2 C2 104.38(7) . . ? C15 P2 C2 100.22(7) . . ? C21 P2 Ru 117.03(5) . . ? C15 P2 Ru 124.30(5) . . ? C2 P2 Ru 107.67(5) . . ? C27 O1 Ru 124.76(9) . . ? C32 O3 Ru 133.67(10) . . ? C32 O4 Ru 137.93(10) . 2_656 ? Ru O5 Ru 122.86(7) 2_656 . ? Ru O5 H5 96.6(17) 2_656 . ? Ru O5 H5 113.9(17) . . ? Ru O5 H5 113.9(17) 2_656 2_656 ? Ru O5 H5 96.6(17) . 2_656 ? H5 O5 H5 114(3) . 2_656 ? C2 C1 P1 106.46(10) . . ? C2 C1 H1A 110.4 . . ? P1 C1 H1A 110.4 . . ? C2 C1 H1B 110.4 . . ? P1 C1 H1B 110.4 . . ? H1A C1 H1B 108.6 . . ? C1 C2 P2 105.54(10) . . ? C1 C2 H2A 110.6 . . ? P2 C2 H2A 110.6 . . ? C1 C2 H2B 110.6 . . ? P2 C2 H2B 110.6 . . ? H2A C2 H2B 108.8 . . ? C4 C3 C8 118.75(16) . . ? C4 C3 P1 116.62(13) . . ? C8 C3 P1 124.63(13) . . ? C3 C4 C5 120.60(18) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C6 C5 C4 120.36(19) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? C7 C6 C5 119.45(17) . . ? C7 C6 H6 120.3 . . ? C5 C6 H6 120.3 . . ? C6 C7 C8 120.60(18) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C3 C8 C7 120.23(18) . . ? C3 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C10 C9 C14 119.01(16) . . ? C10 C9 P1 117.63(13) . . ? C14 C9 P1 123.36(13) . . ? C11 C10 C9 120.45(18) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C12 C11 C10 120.2(2) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C13 C12 C11 119.77(18) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C12 C13 C14 120.57(18) . . ? C12 C13 H13 119.7 . . ? C14 C13 H13 119.7 . . ? C13 C14 C9 119.97(18) . . ? C13 C14 H14 120.0 . . ? C9 C14 H14 120.0 . . ? C16 C15 C20 118.87(15) . . ? C16 C15 P2 121.39(12) . . ? C20 C15 P2 119.74(13) . . ? C15 C16 C17 120.41(17) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C18 C17 C16 120.41(19) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 119.80(17) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C18 C19 C20 120.22(18) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C19 C20 C15 120.25(18) . . ? C19 C20 H20 119.9 . . ? C15 C20 H20 119.9 . . ? C22 C21 C26 118.75(15) . . ? C22 C21 P2 121.68(12) . . ? C26 C21 P2 119.51(12) . . ? C23 C22 C21 120.23(17) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C24 C23 C22 120.55(18) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 119.80(17) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C24 C25 C26 119.79(17) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C25 C26 C21 120.85(16) . . ? C25 C26 H26 119.6 . . ? C21 C26 H26 119.6 . . ? O2 C27 O1 125.39(14) . . ? O2 C27 C28 118.42(14) . . ? O1 C27 C28 116.17(13) . . ? C29 C28 C30 110.95(18) . . ? C29 C28 C31 109.42(17) . . ? C30 C28 C31 109.01(15) . . ? C29 C28 C27 109.64(14) . . ? C30 C28 C27 111.23(14) . . ? C31 C28 C27 106.48(13) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C31 H31A 109.5 . . ? C28 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C28 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O3 C32 O4 128.59(13) . . ? O3 C32 C33 114.98(13) . . ? O4 C32 C33 116.43(13) . . ? C34 C33 C36 109.72(16) . . ? C34 C33 C35 109.59(15) . . ? C36 C33 C35 108.81(15) . . ? C34 C33 C32 108.47(14) . . ? C36 C33 C32 108.97(13) . . ? C35 C33 C32 111.27(13) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru O3 2.0824(10) . ? Ru O1 2.1065(10) . ? Ru O5 2.1495(7) . ? Ru O4 2.1980(10) 2_656 ? Ru P2 2.2401(4) . ? Ru P1 2.2479(4) . ? P1 C9 1.8293(16) . ? P1 C3 1.8346(16) . ? P1 C1 1.8364(16) . ? P2 C21 1.8335(15) . ? P2 C15 1.8352(16) . ? P2 C2 1.8450(15) . ? O1 C27 1.2689(19) . ? O2 C27 1.2488(19) . ? O3 C32 1.2571(19) . ? O4 C32 1.2582(19) . ? O5 H5 0.83(2) . ? O5 H5 0.83(2) 2_656 ? C1 C2 1.532(2) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.388(2) . ? C3 C8 1.390(2) . ? C4 C5 1.389(3) . ? C4 H4 0.9500 . ? C5 C6 1.382(3) . ? C5 H5A 0.9500 . ? C6 C7 1.374(3) . ? C6 H6 0.9500 . ? C7 C8 1.395(3) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C10 1.390(2) . ? C9 C14 1.393(2) . ? C10 C11 1.388(3) . ? C10 H10 0.9500 . ? C11 C12 1.380(3) . ? C11 H11 0.9500 . ? C12 C13 1.377(3) . ? C12 H12 0.9500 . ? C13 C14 1.391(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.387(2) . ? C15 C20 1.396(2) . ? C16 C17 1.392(2) . ? C16 H16 0.9500 . ? C17 C18 1.373(3) . ? C17 H17 0.9500 . ? C18 C19 1.385(3) . ? C18 H18 0.9500 . ? C19 C20 1.389(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.392(2) . ? C21 C26 1.392(2) . ? C22 C23 1.390(3) . ? C22 H22 0.9500 . ? C23 C24 1.381(3) . ? C23 H23 0.9500 . ? C24 C25 1.384(3) . ? C24 H24 0.9500 . ? C25 C26 1.391(2) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.542(2) . ? C28 C29 1.523(3) . ? C28 C30 1.527(3) . ? C28 C31 1.528(2) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C33 1.553(2) . ? C33 C34 1.526(3) . ? C33 C36 1.532(2) . ? C33 C35 1.536(2) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O5 H5 O2 0.83(2) 1.67(2) 2.4853(12) 168(3) 2_656 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 P1 C1 C2 166.95(10) . . . . ? C3 P1 C1 C2 -86.50(11) . . . . ? Ru P1 C1 C2 38.87(11) . . . . ? P1 C1 C2 P2 -53.95(12) . . . . ? C21 P2 C2 C1 173.67(10) . . . . ? C15 P2 C2 C1 -82.54(11) . . . . ? Ru P2 C2 C1 48.64(11) . . . . ? C9 P1 C3 C4 -75.36(15) . . . . ? C1 P1 C3 C4 176.63(14) . . . . ? Ru P1 C3 C4 55.84(15) . . . . ? C9 P1 C3 C8 104.77(16) . . . . ? C1 P1 C3 C8 -3.24(16) . . . . ? Ru P1 C3 C8 -124.02(14) . . . . ? C8 C3 C4 C5 -1.0(3) . . . . ? P1 C3 C4 C5 179.12(17) . . . . ? C3 C4 C5 C6 0.6(3) . . . . ? C4 C5 C6 C7 0.2(3) . . . . ? C5 C6 C7 C8 -0.6(3) . . . . ? C4 C3 C8 C7 0.6(3) . . . . ? P1 C3 C8 C7 -179.53(15) . . . . ? C6 C7 C8 C3 0.2(3) . . . . ? C3 P1 C9 C10 87.23(15) . . . . ? C1 P1 C9 C10 -164.61(14) . . . . ? Ru P1 C9 C10 -42.53(16) . . . . ? C3 P1 C9 C14 -92.51(15) . . . . ? C1 P1 C9 C14 15.65(16) . . . . ? Ru P1 C9 C14 137.73(13) . . . . ? C14 C9 C10 C11 1.8(3) . . . . ? P1 C9 C10 C11 -177.95(17) . . . . ? C9 C10 C11 C12 -1.5(3) . . . . ? C10 C11 C12 C13 0.2(4) . . . . ? C11 C12 C13 C14 0.7(3) . . . . ? C12 C13 C14 C9 -0.3(3) . . . . ? C10 C9 C14 C13 -0.9(3) . . . . ? P1 C9 C14 C13 178.85(14) . . . . ? C21 P2 C15 C16 -123.90(14) . . . . ? C2 P2 C15 C16 129.22(14) . . . . ? Ru P2 C15 C16 9.47(16) . . . . ? C21 P2 C15 C20 55.43(15) . . . . ? C2 P2 C15 C20 -51.45(15) . . . . ? Ru P2 C15 C20 -171.20(11) . . . . ? C20 C15 C16 C17 1.8(3) . . . . ? P2 C15 C16 C17 -178.87(14) . . . . ? C15 C16 C17 C18 -1.0(3) . . . . ? C16 C17 C18 C19 -1.0(3) . . . . ? C17 C18 C19 C20 2.1(3) . . . . ? C18 C19 C20 C15 -1.2(3) . . . . ? C16 C15 C20 C19 -0.7(3) . . . . ? P2 C15 C20 C19 179.94(15) . . . . ? C15 P2 C21 C22 30.88(15) . . . . ? C2 P2 C21 C22 134.42(13) . . . . ? Ru P2 C21 C22 -106.73(13) . . . . ? C15 P2 C21 C26 -152.02(12) . . . . ? C2 P2 C21 C26 -48.49(14) . . . . ? Ru P2 C21 C26 70.36(13) . . . . ? C26 C21 C22 C23 1.6(3) . . . . ? P2 C21 C22 C23 178.73(14) . . . . ? C21 C22 C23 C24 -1.0(3) . . . . ? C22 C23 C24 C25 -0.5(3) . . . . ? C23 C24 C25 C26 1.3(3) . . . . ? C24 C25 C26 C21 -0.6(3) . . . . ? C22 C21 C26 C25 -0.8(2) . . . . ? P2 C21 C26 C25 -177.99(12) . . . . ? Ru O1 C27 O2 -7.4(2) . . . . ? Ru O1 C27 C28 170.59(10) . . . . ? O2 C27 C28 C29 -24.0(2) . . . . ? O1 C27 C28 C29 157.88(17) . . . . ? O2 C27 C28 C30 -147.08(16) . . . . ? O1 C27 C28 C30 34.8(2) . . . . ? O2 C27 C28 C31 94.28(18) . . . . ? O1 C27 C28 C31 -83.85(17) . . . . ? Ru O3 C32 O4 7.4(2) . . . . ? Ru O3 C32 C33 -172.63(10) . . . . ? Ru O4 C32 O3 8.5(3) 2_656 . . . ? Ru O4 C32 C33 -171.46(11) 2_656 . . . ? O3 C32 C33 C34 118.47(16) . . . . ? O4 C32 C33 C34 -61.55(19) . . . . ? O3 C32 C33 C36 -122.12(16) . . . . ? O4 C32 C33 C36 57.86(19) . . . . ? O3 C32 C33 C35 -2.1(2) . . . . ? O4 C32 C33 C35 177.83(15) . . . . ?